(2S)-1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 216348
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-12(2)11-27-14-6-7-15-13(3)16(21(26)28-18(15)9-14)10-19(23)22-8-4-5-17(22)20(24)25/h6-7,9,17H,1,4-5,8,10-11H2,2-3H3,(H,24,25)/t17-/m0/s1
• InChIKey: QUFCIBGEBIYJIX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164272258
• PubChem CID: 11920928

理论计算性质

• Acid pKa: 3.3358226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0069075
• LogD (pH = 7.4): -1.2625462
• Log P: 2.155718
• 摩尔折射率: 101.3485 cm^3
• 极化性: 39.270123 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds